Annotating chemical reactions

ABSTRACT

A computer-implemented method according to one embodiment includes identifying a textual document, determining a chemical reaction within the textual document, extracting a plurality of chemical terms from the chemical reaction, creating an annotation for the chemical reaction, utilizing the plurality of chemical terms, and storing a representation of the annotation for the chemical reaction.

BACKGROUND

The present invention relates to textual analysis, and more specifically, this invention relates to performing textual analysis from a chemical reaction perspective.

The analysis of chemical components and reactions is a major component of chemical development. However, physical chemical experimentation in a wet lab is time and resource intensive, as well as potentially hazardous. There is therefore a need to minimize undue experimentation and create a comprehensive structure for textual chemical analysis.

SUMMARY

A computer-implemented method according to one embodiment includes identifying a textual document, determining a chemical reaction within the textual document, extracting a plurality of chemical terms from the chemical reaction, creating an annotation for the chemical reaction, utilizing the plurality of chemical terms, and storing a representation of the annotation for the chemical reaction.

According to another embodiment, a computer program product for annotating a chemical reaction comprises a computer readable storage medium having program instructions embodied therewith, wherein the computer readable storage medium is not a transitory signal per se, and where the program instructions are executable by a processor to cause the processor to perform a method comprising identifying a textual document, utilizing the processor, determining, utilizing the processor, a chemical reaction within the textual document, extracting, utilizing the processor, a plurality of chemical terms from the chemical reaction, creating, utilizing the processor, an annotation for the chemical reaction, utilizing the plurality of chemical terms, and storing, utilizing the processor, a representation of the annotation for the chemical reaction.

A system according to another embodiment includes a processor and logic integrated with and/or executable by the processor, the logic being configured to identify a textual document, determine a chemical reaction within the textual document, extract a plurality of chemical terms from the chemical reaction, create an annotation for the chemical reaction, utilizing the plurality of chemical terms, and store a representation of the annotation for the chemical reaction.

Other aspects and embodiments of the present invention will become apparent from the following detailed description, which, when taken in conjunction with the drawings, illustrate by way of example the principles of the invention.

BRIEF DESCRIPTION OF THE DRAWINGS

FIG. 1 illustrates a network architecture, in accordance with one embodiment.

FIG. 2 shows a representative hardware environment that may be associated with the servers and/or clients of FIG. 1, in accordance with one embodiment.

FIG. 3 illustrates a tiered data storage system in accordance with one embodiment.

FIG. 4 illustrates a method for annotating a chemical reaction, in accordance with one embodiment.

FIG. 5 illustrates an exemplary annotation creation environment, in accordance with one embodiment.

FIG. 6 illustrates a method for creating a chemical reaction annotation, in accordance with one embodiment.

FIG. 7 illustrates exemplary chemical reaction annotation data, in accordance with one embodiment.

DETAILED DESCRIPTION

The following description discloses several preferred embodiments of systems, methods and computer program products for annotating a chemical reaction. Various embodiments provide a method to create an annotation for a chemical reaction utilizing data associated with that chemical reaction.

The following description is made for the purpose of illustrating the general principles of the present invention and is not meant to limit the inventive concepts claimed herein. Further, particular features described herein can be used in combination with other described features in each of the various possible combinations and permutations.

Unless otherwise specifically defined herein, all terms are to be given their broadest possible interpretation including meanings implied from the specification as well as meanings understood by those skilled in the art and/or as defined in dictionaries, treatises, etc.

It must also be noted that, as used in the specification and the appended claims, the singular forms “a,” “an” and “the” include plural referents unless otherwise specified. It will be further understood that the terms “includes” and/or “comprising,” when used in this specification, specify the presence of stated features, integers, steps, operations, elements, and/or components, but do not preclude the presence or addition of one or more other features, integers, steps, operations, elements, components, and/or groups thereof.

The following description discloses several preferred embodiments of systems, methods and computer program products for annotating a chemical reaction.

In one general embodiment, a computer-implemented method includes identifying a textual document, determining a chemical reaction within the textual document, extracting a plurality of chemical terms from the chemical reaction and surrounding text, creating an annotation for the chemical reaction, utilizing the plurality of chemical terms, and storing a representation of the annotation for the chemical reaction.

In another general embodiment, a computer program product for annotating a chemical reaction comprises a computer readable storage medium having program instructions embodied therewith, wherein the computer readable storage medium is not a transitory signal per se, and where the program instructions are executable by a processor to cause the processor to perform a method comprising identifying a textual document, utilizing the processor, determining, utilizing the processor, a chemical reaction within the textual document, extracting, utilizing the processor, a plurality of chemical terms from the chemical reaction, creating, utilizing the processor, an annotation for the chemical reaction, utilizing the plurality of chemical terms, and storing, utilizing the processor, a representation of the annotation for the chemical reaction.

In another general embodiment, a system according to another embodiment includes a processor and logic integrated with and/or executable by the processor, the logic being configured to identify a textual document, determine a chemical reaction within the textual document, extract a plurality of chemical terms from the chemical reaction, create an annotation for the chemical reaction, utilizing the plurality of chemical terms, and store a representation of the annotation for the chemical reaction.

FIG. 1 illustrates an architecture 100, in accordance with one embodiment. As shown in FIG. 1, a plurality of remote networks 102 are provided including a first remote network 104 and a second remote network 106. A gateway 101 may be coupled between the remote networks 102 and a proximate network 108. In the context of the present architecture 100, the networks 104, 106 may each take any form including, but not limited to a LAN, a WAN such as the Internet, public switched telephone network (PSTN), internal telephone network, etc.

In use, the gateway 101 serves as an entrance point from the remote networks 102 to the proximate network 108. As such, the gateway 101 may function as a router, which is capable of directing a given packet of data that arrives at the gateway 101, and a switch, which furnishes the actual path in and out of the gateway 101 for a given packet.

Further included is at least one data server 114 coupled to the proximate network 108, and which is accessible from the remote networks 102 via the gateway 101. It should be noted that the data server(s) 114 may include any type of computing device/groupware. Coupled to each data server 114 is a plurality of user devices 116. User devices 116 may also be connected directly through one of the networks 104, 106, 108. Such user devices 116 may include a desktop computer, lap-top computer, hand-held computer, printer or any other type of logic. It should be noted that a user device 111 may also be directly coupled to any of the networks, in one embodiment.

A peripheral 120 or series of peripherals 120, e.g., facsimile machines, printers, networked and/or local storage units or systems, etc., may be coupled to one or more of the networks 104, 106, 108. It should be noted that databases and/or additional components may be utilized with, or integrated into, any type of network element coupled to the networks 104, 106, 108. In the context of the present description, a network element may refer to any component of a network.

According to some approaches, methods and systems described herein may be implemented with and/or on virtual systems and/or systems which emulate one or more other systems, such as a UNIX system which emulates an IBM z/OS environment, a UNIX system which virtually hosts a MICROSOFT WINDOWS environment, a MICROSOFT WINDOWS system which emulates an IBM z/OS environment, etc. This virtualization and/or emulation may be enhanced through the use of VMWARE software, in some embodiments.

In more approaches, one or more networks 104, 106, 108, may represent a cluster of systems commonly referred to as a “cloud.” In cloud computing, shared resources, such as processing power, peripherals, software, data, servers, etc., are provided to any system in the cloud in an on-demand relationship, thereby allowing access and distribution of services across many computing systems. Cloud computing typically involves an Internet connection between the systems operating in the cloud, but other techniques of connecting the systems may also be used.

FIG. 2 shows a representative hardware environment associated with a user device 116 and/or server 114 of FIG. 1, in accordance with one embodiment. Such figure illustrates a typical hardware configuration of a workstation having a central processing unit 210, such as a microprocessor, and a number of other units interconnected via a system bus 212.

The workstation shown in FIG. 2 includes a Random Access Memory (RAM) 214, Read Only Memory (ROM) 216, an I/O adapter 218 for connecting peripheral devices such as disk storage units 220 to the bus 212, a user interface adapter 222 for connecting a keyboard 224, a mouse 226, a speaker 228, a microphone 232, and/or other user interface devices such as a touch screen and a digital camera (not shown) to the bus 212, communication adapter 234 for connecting the workstation to a communication network 235 (e.g., a data processing network) and a display adapter 236 for connecting the bus 212 to a display device 238.

The workstation may have resident thereon an operating system such as the Microsoft Windows® Operating System (OS), a MAC OS, a UNIX OS, etc. It will be appreciated that a preferred embodiment may also be implemented on platforms and operating systems other than those mentioned. A preferred embodiment may be written using XML, C, and/or C++ language, or other programming languages, along with an object oriented programming methodology. Object oriented programming (OOP), which has become increasingly used to develop complex applications, may be used.

Now referring to FIG. 3, a storage system 300 is shown according to one embodiment. Note that some of the elements shown in FIG. 3 may be implemented as hardware and/or software, according to various embodiments. The storage system 300 may include a storage system manager 312 for communicating with a plurality of media on at least one higher storage tier 302 and at least one lower storage tier 306. The higher storage tier(s) 302 preferably may include one or more random access and/or direct access media 304, such as hard disks in hard disk drives (HDDs), nonvolatile memory (NVM), solid state memory in solid state drives (SSDs), flash memory, SSD arrays, flash memory arrays, etc., and/or others noted herein or known in the art. The lower storage tier(s) 306 may preferably include one or more lower performing storage media 308, including sequential access media such as magnetic tape in tape drives and/or optical media, slower accessing HDDs, slower accessing SSDs, etc., and/or others noted herein or known in the art. One or more additional storage tiers 316 may include any combination of storage memory media as desired by a designer of the system 300. Also, any of the higher storage tiers 302 and/or the lower storage tiers 306 may include some combination of storage devices and/or storage media.

The storage system manager 312 may communicate with the storage media 304, 308 on the higher storage tier(s) 302 and lower storage tier(s) 306 through a network 310, such as a storage area network (SAN), as shown in FIG. 3, or some other suitable network type. The storage system manager 312 may also communicate with one or more host systems (not shown) through a host interface 314, which may or may not be a part of the storage system manager 312. The storage system manager 312 and/or any other component of the storage system 300 may be implemented in hardware and/or software, and may make use of a processor (not shown) for executing commands of a type known in the art, such as a central processing unit (CPU), a field programmable gate array (FPGA), an application specific integrated circuit (ASIC), etc. Of course, any arrangement of a storage system may be used, as will be apparent to those of skill in the art upon reading the present description.

In more embodiments, the storage system 300 may include any number of data storage tiers, and may include the same or different storage memory media within each storage tier. For example, each data storage tier may include the same type of storage memory media, such as HDDs, SSDs, sequential access media (tape in tape drives, optical disk in optical disk drives, etc.), direct access media (CD-ROM, DVD-ROM, etc.), or any combination of media storage types. In one such configuration, a higher storage tier 302, may include a majority of SSD storage media for storing data in a higher performing storage environment, and remaining storage tiers, including lower storage tier 306 and additional storage tiers 316 may include any combination of SSDs, HDDs, tape drives, etc., for storing data in a lower performing storage environment. In this way, more frequently accessed data, data having a higher priority, data needing to be accessed more quickly, etc., may be stored to the higher storage tier 302, while data not having one of these attributes may be stored to the additional storage tiers 316, including lower storage tier 306. Of course, one of skill in the art, upon reading the present descriptions, may devise many other combinations of storage media types to implement into different storage schemes, according to the embodiments presented herein.

According to some embodiments, the storage system (such as 300) may include logic configured to receive a request to open a data set, logic configured to determine if the requested data set is stored to a lower storage tier 306 of a tiered data storage system 300 in multiple associated portions, logic configured to move each associated portion of the requested data set to a higher storage tier 302 of the tiered data storage system 300, and logic configured to assemble the requested data set on the higher storage tier 302 of the tiered data storage system 300 from the associated portions.

Of course, this logic may be implemented as a method on any device and/or system or as a computer program product, according to various embodiments.

Now referring to FIG. 4, a flowchart of a method 400 is shown according to one embodiment. The method 400 may be performed in accordance with the present invention in any of the environments depicted in FIGS. 1-3 and 5-6, among others, in various embodiments. Of course, more or less operations than those specifically described in FIG. 4 may be included in method 400, as would be understood by one of skill in the art upon reading the present descriptions.

Each of the steps of the method 400 may be performed by any suitable component of the operating environment. For example, in various embodiments, the method 400 may be partially or entirely performed by one or more servers, computers, or some other device having one or more processors therein. The processor, e.g., processing circuit(s), chip(s), and/or module(s) implemented in hardware and/or software, and preferably having at least one hardware component may be utilized in any device to perform one or more steps of the method 400. Illustrative processors include, but are not limited to, a central processing unit (CPU), an application specific integrated circuit (ASIC), a field programmable gate array (FPGA), etc., combinations thereof, or any other suitable computing device known in the art.

As shown in FIG. 4, method 400 may initiate with operation 402, where a textual document is identified. In one embodiment, the textual document may include a document written in a natural language using alphanumerical text. In another embodiment, the textual document may be included within a plurality of documents (e.g., a corpus of documents, an index of documents, etc.). In yet another embodiment, the textual document may include one or more of a research paper, a publication, a textbook, a blog post, a web page, etc.

In still another embodiment, the textual document may include text associated with the field of chemistry. For example, the textual document may include text that describes one or more chemical components (e.g., one or more chemicals, compounds, molecules, reaction types, reaction tendencies, etc.), chemical reactions, chemical products, chemical byproducts, etc. In another embodiment, the textual document may describe one or more experiments, one or more results of the experiments, etc. In yet another embodiment, the textual document may describe one or more known chemical reactions.

Additionally, in one embodiment, the textual document may be retrieved from a document database (e.g., a hardware database, a virtual database, a cloud-based database, etc.). In another embodiment, the textual document may be created by scanning printed text and converting the text to a digital form using an optical character recognition (OCR) application. In yet another embodiment, the textual document may be submitted by a user. In still another embodiment, the textual document may be identified by a computing device (e.g., a computer, a server, a cloud computing device, a mobile computing device, etc.). For example, the textual document may be identified as a result of the computing device performing data retrieval (e.g., by crawling one or more databases and/or one or more networks, etc.).

Further, as shown in FIG. 4, method 400 may proceed with operation 404, where a chemical reaction is identified within the textual document. In one embodiment, determining the chemical reaction may include analyzing the textual document for chemical information. For example, analyzing the textual document may include parsing the textual document, identifying components of the textual document, extracting information from the textual document, etc. In another example, determining the chemical reaction within the textual document may include parsing the textual document and identifying a plurality of components, associated reaction terms, and relationships within the textual document, identifying one or more data corpora including known chemical information, and analyzing the one or more corpora to determine matching components, reaction terms, and relationships to determine a viability of the reaction.

In another embodiment, analyzing the textual document may include analyzing one or more relationships between a plurality of terms found in the textual document. For example, analyzing the textual document may include identifying one or more relationships between words within the textual document. For instance, the relationships between words within the textual document may indicate one or more relationships between one or more chemical components (e.g., one or more chemicals, compounds, molecules, etc.).

Further still, in one embodiment, one or more applications may be utilized during the analyzing of the textual document. For example, cheminformatics software (e.g., RDKit, etc.) may be used to translate textual strings into chemical components such as molecules in a standardized manner. In another example, the cheminformatics software may be used to translate information such as molecular and reaction information (e.g., properties, etc.) to and from structural and textual embodiments. In yet another example, the chemical reaction may include one or more molecules that are each translated into one a textual string.

In another embodiment, molecular and reaction information may be represented utilizing simplified molecular-input line-entry system (SMILES) which may use a plurality of American Standard Code for Information Interchange (ASCII) characters to represent chemical structure and information. Another representation that may be used is Smiles Arbitrary Target Specification (SMART), which specifies sub structural patterns in molecules using ASCII characters. In one embodiment, these representations (e.g., that include bonds, aromaticity and other chemical properties of the molecules, etc.) may be utilized to analyze the textual document.

Also, in one embodiment, determining the chemical reaction within the textual document may include determining chemical data associated with a plurality of chemical components (e.g., chemicals, reaction conditions, solvents, etc.). The chemical data may include data indicating a structure (e.g., a molecular structure, etc.). For example, the chemical data may include bond order between elements (e.g., single bonds, double bonds, triple bonds, etc.), the aromaticity of a molecule, the ring structure of a molecule, etc.

In another embodiment, the chemical data may include a description of a molecular bond. For example, the chemical data may include an indication as to whether the bond is a complete molecular bond, an indication as to whether the molecular structure includes unbounded elections that would allow for additional reactivity, etc. In another embodiment, the chemical reaction that is determined may include a description of the acceptors and donor capable molecules including a propensity to react with another molecule. Further, determining the chemical reaction may include analyzing reaction transformation information (e.g., SMIRKS information, etc.) found in text and using generic reaction information to form characteristics of a chemical reaction for the annotation. For example, this generic reaction information may include one or more of bonds, stoichiometry, electron donors, identification of reactants and products, etc. In another example, SMIRKS may include a language extension of SMARTS which specifies reaction transformation information in text.

In addition, in one embodiment, the determined chemical reaction may include an indication of reactiveness (e.g., of a molecule, a bond, etc.). For example, the determined chemical reaction may include an indication of the aromaticity of a molecule which may suggest a reactiveness or stability of the molecule. In another example, the determined chemical reaction may include an indication of a hydration/aqueousness of a molecule which may suggest a reactiveness of the molecule.

Furthermore, in one embodiment, the determined chemical reaction may include an analysis of a reaction included within the textual document, including one or more extracted details of the chemical reaction. For example, the determined chemical reaction may include an indication and details of precipitation/precipitates, an indication and details of an acid/base reaction, an indication and details of oxidation, an indication and details of hydration/aqueousness, an indication and details of solubility, etc.

In another example, the determined chemical reaction may include an indication and details of a relationship between one or more reagents, one or more reactants, and one or more products of the chemical reaction. In yet another example, the determined chemical reaction may include a description of one or more type of bonds existing before the chemical reaction, one or more types of bonds formed by the chemical reaction, etc.

Further still, analyzing the reaction included within the textual document may include identifying one or more chemical variables and representations within the textual document. For example, analyzing the reaction included within the textual document may include identifying one or more reactions, elements, compounds, molecules, etc.

Also, as shown in FIG. 4, method 400 may proceed with operation 406, where a plurality of chemical terms are extracted from the chemical reaction. In one embodiment, one or more of the plurality of chemical terms may be determined to be a reagent in the chemical reaction. In another embodiment, each of the plurality of chemical terms may include one or more words (e.g., comprising alphanumeric text, symbols, etc.).

In another embodiment, the chemical term may be representative of one or more elements of the chemical reaction. For example, the chemical term may include a chemical component (e.g., a molecule located within the chemical reaction, etc.) translated into a textual string (e.g., using cheminformatics software, SMILES, etc.). In yet another embodiment, the chemical term may be stored as an object. For example the chemical term may be stored as an object within a data store such as a knowledge base, etc.

Additionally, as shown in FIG. 4, method 400 may proceed with operation 408, where an annotation is created for the chemical reaction, utilizing the plurality of chemical terms. In one embodiment, the annotation may be based on a set of terms, utilizing the chemical reaction. In another embodiment, the annotation may include metadata describing one or more aspects of the chemical reaction.

Also, as shown in FIG. 4, method 400 may proceed with operation 410, where a representation of the annotation for the chemical reaction is stored. In one another embodiment, the representation of the annotation may be stored in association with the chemical reaction. For example, the annotation may include metadata describing one or more aspects of the chemical reaction and may be stored in association with the chemical reaction. In another example, the chemical reaction may be stored as an object within a data store, and one or more annotations may be stored as metadata within the data store and may be linked to the stored object, may be stored within the object, etc. In another embodiment, the representation of the annotation may include one or more details of the chemical reaction.

Further, in one embodiment, the annotation may be retrieved when the chemical reaction is accessed. For example, the annotation may be displayed when the chemical reaction or a sub component of the chemical reaction (e.g., a reactant product, or byproduct of the chemical reaction, etc.) is entered into a field, when a user hovers an icon over the displayed chemical reaction, etc. In another embodiment, the annotation may be used to determine one or more results of one or more interactions involving the chemical reaction. For example, the annotation details may be included within one or more analyses that include the chemical reaction or its reagents. In another example, the annotation may be compared to additional annotations of other chemical reactions in order to determine interactivity between the chemical reaction or reactants of the reaction and the other terms (e.g., chemical interactions between molecules, etc.).

Further still, in one embodiment, the annotation may include one or more elements of the determined chemical reaction within the textual document (e.g., the data associated with the plurality of chemical components, etc.). For example, if a molecule is indicated within the chemical reaction, the annotation may indicate a structure of the molecule, one or more bonds within the molecule, the aromaticity of the molecule, ring structures of the molecule, a reactiveness of the molecule, a hydration of the molecule, and the reactivity of the molecules to produce the set of viable products, etc.

In another example, the annotation may indicate the details of precipitation/precipitates formed during the chemical reaction, an indication and details of an acid/base reaction, an indication and details of oxidation, an indication and details of hydration/aqueousness, an indication and details of a relationship between one or more reagents, one or more reactants, and one or more products of the chemical reaction, etc. In yet another example, the annotation may indicate a description of one or more type of bonds existing before the chemical reaction, formed by the chemical reaction, etc.

Also, in one embodiment, the annotation may be created by performing an analysis of the determined chemical reaction and saving the results of the analysis as the annotation. In one embodiment, performing the analysis may include determining one or more characteristics of one or more chemical components and/or reactions identified within the textual document. For example, performing the analysis may include determining (and saving as an annotation) for a chemical component (e.g., a molecule, etc.) a number and type of atoms of the component, the aromaticity of the component, a reactivity of the component, the kinetic energy of the reaction, the activation energy of the reaction, etc.

Additionally, in one embodiment, the annotation may be created by assigning one or more scores to the chemical reaction. For example, the annotation may be created by assigning one or more scores to each of the determined characteristics of the one or more chemical components and/or reactions. In another example, the scores may include metadata associated with a chemical component and/or reaction. In yet another example, each of the scores may be based on an analysis of one or more factors associated with the chemical component and/or reaction.

For instance, reactiveness characteristics of a chemical component, such as aromaticitiy and aqueousness, and previous successful reactions involving the chemical components may be analyzed to determine a predicted reactiveness score that may be stored as metadata in association with a chemical component. In another example, scores of various characteristics may be used to determine a number of hydrogen atoms of a component, a reactivity of the component, a kinetic energy of the component, and activation energy of the component, etc.

Further, in one embodiment, the scores may be determined utilizing an analysis of data associated with a plurality of chemical components. For example, predetermined rules and/or cheminformatics software may be used to analyze the data and determine associated scores. In another embodiment, performing the analysis may include identifying one or more starting components of a chemical reaction as well as one or more steps of one or more pathways that occur during the chemical reaction.

Further still, in one embodiment, the annotation may be created by identifying and/or predicting one or more chemical components having similar characteristics (e.g., anti-viral characteristics, etc.) to a chemical component found within the textual document. In another embodiment, the annotation may be created by analyzing one or more chemical components within the textual document to determine one or more patterns. In yet another embodiment, the annotation may be created by visually reproducing one or more of the chemical components found within the textual document. For example, one or more molecules may be graphed (e.g., using one or more applications) and relationships between molecules, edges, etc. may be determined and illustrated visually.

Also, in one embodiment, the annotation may be created by predicting one or more outcomes associated with one or more identified chemical components, one or more scenarios, etc. For example, a probability of a reaction occurring between one or more identified chemical components may be determined. In another embodiment, one or more probable results of the reaction between the one or more chemical components may be determined. In another embodiment, the annotation may be compared to additional annotations of other reactions in order to determine the interactivity between the chemical reaction and the other reactions.

In yet another embodiment, the annotation may be used to predict a viability of one or more reactions that include one or more identified chemical components. For example, each individual chemical reaction may have annotations including one or more associated individual scores/weights, and such annotations may be combined for groups of chemical terms and may be compared to predetermined thresholds to determine whether the groups of chemical terms will react. In another example, one or more outcomes for one or more reactions involving the identified chemical terms may be determined.

In addition, in one embodiment, the annotation may be created by utilizing one or more supplements. For example, one or more applications may be used to predict outcomes, identify components, etc. For instance, for outcome prediction, the determined chemical reaction may be analyzed using known information via an application (e.g., RDKit, etc.), which may build a predictive model of whether a reaction is viable. In another example, the application may provide molecular properties and may translate the properties into a form (e.g., an annotated form, etc.) that may be used to score certain features. In yet another example, a knowledge base containing one or more known characteristics of chemical components, one or more known results of chemical reactions, etc. may be used to predict outcomes, identify stable products, etc.

In another embodiment, the chemical reaction and annotation may be added to the knowledge base. For example, predicted outcomes, identified components, etc. may be added to an existing knowledge base as metadata associated with a molecule or reaction to be used for future determination and analysis in association with additional textual documents.

In this way, results of an identification and analysis of chemical components and reactions within a textual document may build a comprehensive knowledge base of components and reactions and may utilize calculated metadata associated with the components and reactions (e.g., prediction, probability of success, etc.) to minimize required real-world experimentation to determine viability of chemical reactions, results of chemical reactions, determination of similar components, etc.

Additionally, in one embodiment, a chemistry-based analysis of molecules, reagents and products may be performed, which may be used to build predictive models, predict chemical reactions and pathways, and to figure out how to build molecules that have not been previously synthesized. Additionally, a number of synthesis steps may be reduced during a chemical synthesis process (e.g., from X to X-Y). Further, one or more known chemical and/or kinetic reactions present in the textual document may be identified and learned.

Further, in one embodiment, a molecule/compound may be identified that has not been synthesized, and the main components of the compound may be determined. In another embodiment, a model may be trained based on one or more chemical reactions and then a projection and prediction may be performed based on the model.

FIG. 5 illustrates an exemplary annotation creation environment 500, in accordance with one embodiment. As shown in FIG. 5, the environment 500 includes a parser and extractor 504 that retrieves textual data from a corpus 502. In one embodiment, the corpus 502 includes one or more of literature, texts, web content, scanned content, etc. In another embodiment, the parser and extractor 504 parses one or more textual elements within the corpus 502. In yet another embodiment, the parser and extractor 504 identifies and retrieves a relationship between textual data within the corpus 502.

Additionally, the parser and extractor 504 is in communication with a knowledge base 506. In one embodiment, the knowledge base 506 may include a listing of a plurality of chemical concepts. For example, the knowledge base 506 may include an identification and description of all known periodic elements, all known common compounds, all known metabolic pathways, all known chemical and molecular properties, all known chemical pathway relationships, all known chemical targets, etc. In another embodiment, the parser and extractor 504 may use the knowledge base 506 to assist in the extraction of textual data from the corpus 502 (e.g., help convert extracted data to a standardized format, etc.). In yet another embodiment, the parser and extractor 504 may convert an identified molecule in the corpus to text.

Further, the results of the parser and extractor 504 (e.g., the parsed and extracted textual data, etc.) are sent to a chemical formula resolver 508 that is also in communication with the knowledge base 506 as well as chemical applications 510. In one embodiment, the chemical formula resolver 508 may access the knowledge base 506 to verify the parsed and extracted textual data. For example, the chemical formula resolver 508 may access the knowledge base 506 to determine whether the components of the parsed and extracted textual data are chemically correct.

Further still, in one embodiment, the chemical formula resolver 508 may access the knowledge base 506 and the chemical applications 510 to determine a validity of the parsed and extracted textual data (e.g., does the data make sense, has the data been seen before). In another embodiment, the chemical formula resolver 508 may identify and resolve/correct errors (e.g., typographical errors, logical errors, etc.) within the parsed and extracted textual data, utilizing information stored within the knowledge base 506. In yet another embodiment, the knowledge base 506 may be updated with one or more analysis results, such that the knowledge base 506 may dynamically expand.

Also, the results of the chemical formula resolver 508 are sent to the chemical reaction representation generator 512. In one embodiment, the results of the chemical formula resolver 508 may include extracted textual data that has been resolved and formatted to a standardized format. In another embodiment, the chemical reaction representation generator 512 may then create a representation of a chemical reaction based on the received resolved and formatted data. For example, the representation of the chemical reaction may include an indication of one or more reagents of the chemical reaction, one or more chemical reactions, one or more products of the chemical reaction, etc.

In addition, in one embodiment, only a portion of a chemical reaction equation may be provided by the chemical formula resolver 508, and the chemical reaction representation generator 512 may enumerate one or more possible reactions, one or more possible results, or one or more possible equations from the given portion.

Furthermore, the results of the chemical reaction representation generator 512 (e.g., a formatted representation of a chemical reaction, etc.) are sent to a chemical reaction disambiguator 514 that is also in communication with the knowledge base 506. In one embodiment, the chemical reaction disambiguator 514 may review, verify, and validate the representation of a chemical reaction, based on known chemical reactions, known compounds, and known chemical and molecular properties found in the knowledge base 506. For example, the chemical reaction disambiguator 514 may review chemical pathways already identified from within the corpus 502 stored in the knowledge base 506 and may compare those pathways to one or more molecules that are associated with the chemical reaction to confirm the validity of the chemical reaction.

Further still, the results of the chemical reaction disambiguator 514 (e.g., a verified and formatted representation of a chemical reaction, etc.) are sent to a chemical pathway scorer 516 that applies a post process scoring methodology 518 to the representation of the chemical reaction. In one embodiment, the post process scoring methodology 518 may include a plurality of criteria that influence a score determined for a plurality of elements within the representation of the chemical reaction. For example, the criteria within the post process scoring methodology 518 may include one or more of a chemical similarity check and associated scoring, a stoichiometry check and associated scoring, an aromatic scoring, a bonds and solubility scoring, a reaction type tendency scoring, etc. In another example, each of the criteria may be compared against the representation of the chemical reaction to determine an individual score associated with that specific criteria, which may be stored or combined with other scores associated with other criteria.

Also, the post process scoring methodology 518 is linked to the chemical applications 510. In one embodiment, the chemical applications 510 may include one or more applications that assist with verifying one or more chemical elements, determining certain elements like aromaticity, bonds, reaction types, etc. In this way, the chemical applications may help the chemical pathway scorer 516 implement the scoring methodology 518. In another embodiment, the chemical applications may include one or more of Tversky, Fraggle, RDKit, etc.

Additionally, the results of the chemical pathway scorer 516 (e.g., a scored, verified, and formatted representation of a chemical reaction, etc.) is sent to the pathway probability calculator 520. In one embodiment, the pathway probability calculator 520 may determine a probability of a successful chemical reaction, given the scores computed by the chemical pathway scorer 516. In another embodiment, the pathway probability calculator 520 may determine a probability that there will be a viable chemical pathway corresponding to the received representation.

Further, the pathway probability calculator 520 is linked to the knowledge base 506. In one embodiment, the pathway probability calculator 520 may identify one or more known chemical targets within the knowledge base 506 and may compare the known chemical targets to the received representation of the chemical reaction to determine whether the pathway indicated by the received representation is a viable pathway to try to achieve (e.g., via experimentation, etc.).

In this way, the pathway probability calculator 520 may determine whether an experiment itself is viable and whether the experiment is going to react in a predictable or expected way, based on an analysis of corpus textual data. Also, one or more outcomes of the experiment may be predicted, based on the analysis.

Further still, the results of the pathway probability calculator 520 (e.g., a scored, verified, and formatted representation of a chemical reaction and associated viability, etc.) is sent to the annotation creator 522. In one embodiment, the annotation creator 522 may create one or more annotations for one or more terms, utilizing the data received from the pathway probability calculator 520. For example, the annotation creator 522 may add annotation metadata to one or more of the identified chemical reaction or one or more molecules associated with the chemical reaction.

More specifically, the annotation creator 522 may add one or more of the determined scores, determined viability, determined characteristics, etc. of the chemical reaction as metadata to the formatted representation of the chemical reaction. In another example, the annotation creator 522 may add one or more determined characteristics of a molecule determined to be within the chemical reaction as metadata to a formatted representation of the molecule.

Further, the annotation creator 522 is linked to the knowledge base 506. In one embodiment, the annotation creator 522 may update the knowledge base 506 with one or more of the identified chemical reaction or one or more molecules associated with the chemical reaction, as well as any metadata associated with the identified chemical reaction or one or more molecules associated with the chemical reaction. In this way, the knowledge base 506 may be dynamically updated to include all identified terms and associated annotations.

Now referring to FIG. 6, a flowchart of a method 600 for creating a chemical reaction annotation is shown according to one embodiment. The method 600 may be performed in accordance with the present invention in any of the environments depicted in FIGS. 1-5, among others, in various embodiments. Of course, more or less operations than those specifically described in FIG. 6 may be included in method 600, as would be understood by one of skill in the art upon reading the present descriptions.

Each of the steps of the method 600 may be performed by any suitable component of the operating environment. For example, in various embodiments, the method 600 may be partially or entirely performed by one or more servers, computers, or some other device having one or more processors therein. The processor, e.g., processing circuit(s), chip(s), and/or module(s) implemented in hardware and/or software, and preferably having at least one hardware component may be utilized in any device to perform one or more steps of the method 600. Illustrative processors include, but are not limited to, a central processing unit (CPU), an application specific integrated circuit (ASIC), a field programmable gate array (FPGA), etc., combinations thereof, or any other suitable computing device known in the art.

As shown in FIG. 6, method 600 may initiate with operation 602, where a textual document is parsed. Additionally, method 600 may proceed with operation 604, where a molecule and reaction type are found in the parsed text. In one embodiment, finding the molecule and reaction type within the parsed text may include analyzing a SMILES text representation of the parsed text. In another embodiment, finding the molecule and reaction type within the parsed text may include verifying a proximity and a text association for reaction types within the parsed text, utilizing a chemical dictionary.

In yet another embodiment, finding the molecule and reaction type within the parsed text may include searching for relevant and similar reactions within a reactions and compound passage database. In still another embodiment, finding the molecule and reaction type within the parsed text may include confirming a molecule and reaction type from the parsed text data.

Further, method 600 may proceed with operation 606, where products of the found reaction are determined in the parsed text. Further still, method 600 may proceed with operation 608, where reaction type properties, reaction reagent properties, and reaction product properties are retrieved from one or more of a reactions and compound passage database and a PubChem database.

Further still, method 600 may proceed with operation 610, where score properties are retrieved for an annotation, and text indices are noted. In one embodiment, score properties may be retrieved from a PubChem database. Also, method 600 may proceed with operation 612, where a chemical reaction annotation is created with properties and indices referenced from the parsed text. Additionally, method 600 may proceed with operation 614, where the chemical reaction annotation is stored in an annotation store.

In one embodiment, in a textual document, a chemical reaction (e.g., either in a text form, or in a formula form) is determined from the parsed text. Additionally, terms may be extracted from the chemical reaction, and the type of reaction may be extrapolated (e.g., using text such as “oxides,” “precipates,” etc, or in terms of reactants and products such as “A+B=>C”). Further, each reactant, type of reaction, donors, bonds, and other chemical properties and changes of the properties may be added as features of the annotation for the reaction. Further still, similar reactants may be identified from one or more databases and a likelihood score may be annotated based on references in databases and a similarity of the product produced from the reaction. Also, the chemical reaction is stored as an annotation.

FIG. 7 illustrates exemplary chemical reaction annotation data 700, in accordance with one embodiment. As shown in FIG. 7, the data 700 includes a reaction type annotation 702 that has reactant molecule annotations 704A-N and product molecule annotations 706A-N, as well as a thermodynamics annotation 708 and a reaction scores annotation 710.

In one embodiment, each annotation may include a plurality of components (e.g., sub-annotations, etc.). For example, the reaction type annotation 702 may include a name of the reaction, a stoichiometry score for the reaction, one or more reactants in the reaction, one or more products of the reaction, etc. For instance, a reaction may have a reaction type annotation 702 that includes reactant name of “precipitation,” a stoichiometry score of 1.0, a reactant of “sodium chloride,” a reactant of “silver nitrate,” a product of “sodium nitrate,” and a product of “silver chloride.”

In another embodiment, the thermodynamics annotation 708 may include an exothermic score, an endothermic score, an enthalpy, an entropy, a temperature, etc. In yet another embodiment, the reaction scores annotation 710 may include one or more reactions scores (e.g., a tendency score, a similarity score, etc.).

The present invention may be a system, a method, and/or a computer program product. The computer program product may include a computer readable storage medium (or media) having computer readable program instructions thereon for causing a processor to carry out aspects of the present invention.

The computer readable storage medium can be a tangible device that can retain and store instructions for use by an instruction execution device. The computer readable storage medium may be, for example, but is not limited to, an electronic storage device, a magnetic storage device, an optical storage device, an electromagnetic storage device, a semiconductor storage device, or any suitable combination of the foregoing. A non-exhaustive list of more specific examples of the computer readable storage medium includes the following: a portable computer diskette, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or Flash memory), a static random access memory (SRAM), a portable compact disc read-only memory (CD-ROM), a digital versatile disk (DVD), a memory stick, a floppy disk, a mechanically encoded device such as punch-cards or raised structures in a groove having instructions recorded thereon, and any suitable combination of the foregoing. A computer readable storage medium, as used herein, is not to be construed as being transitory signals per se, such as radio waves or other freely propagating electromagnetic waves, electromagnetic waves propagating through a waveguide or other transmission media (e.g., light pulses passing through a fiber-optic cable), or electrical signals transmitted through a wire.

Computer readable program instructions described herein can be downloaded to respective computing/processing devices from a computer readable storage medium or to an external computer or external storage device via a network, for example, the Internet, a local area network, a wide area network and/or a wireless network. The network may comprise copper transmission cables, optical transmission fibers, wireless transmission, routers, firewalls, switches, gateway computers and/or edge servers. A network adapter card or network interface in each computing/processing device receives computer readable program instructions from the network and forwards the computer readable program instructions for storage in a computer readable storage medium within the respective computing/processing device.

Computer readable program instructions for carrying out operations of the present invention may be assembler instructions, instruction-set-architecture (ISA) instructions, machine instructions, machine dependent instructions, microcode, firmware instructions, state-setting data, or either source code or object code written in any combination of one or more programming languages, including an object oriented programming language such as Smalltalk, C++ or the like, and conventional procedural programming languages, such as the “C” programming language or similar programming languages. The computer readable program instructions may execute entirely on the user's computer, partly on the user's computer, as a stand-alone software package, partly on the user's computer and partly on a remote computer or entirely on the remote computer or server. In the latter scenario, the remote computer may be connected to the user's computer through any type of network, including a local area network (LAN) or a wide area network (WAN), or the connection may be made to an external computer (for example, through the Internet using an Internet Service Provider). In some embodiments, electronic circuitry including, for example, programmable logic circuitry, field-programmable gate arrays (FPGA), or programmable logic arrays (PLA) may execute the computer readable program instructions by utilizing state information of the computer readable program instructions to personalize the electronic circuitry, in order to perform aspects of the present invention.

Aspects of the present invention are described herein with reference to flowchart illustrations and/or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the invention. It will be understood that each block of the flowchart illustrations and/or block diagrams, and combinations of blocks in the flowchart illustrations and/or block diagrams, can be implemented by computer readable program instructions.

These computer readable program instructions may be provided to a processor of a general purpose computer, special purpose computer, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, create means for implementing the functions/acts specified in the flowchart and/or block diagram block or blocks. These computer readable program instructions may also be stored in a computer readable storage medium that can direct a computer, a programmable data processing apparatus, and/or other devices to function in a particular manner, such that the computer readable storage medium having instructions stored therein includes an article of manufacture including instructions which implement aspects of the function/act specified in the flowchart and/or block diagram block or blocks.

The computer readable program instructions may also be loaded onto a computer, other programmable data processing apparatus, or other device to cause a series of operational steps to be performed on the computer, other programmable apparatus or other device to produce a computer implemented process, such that the instructions which execute on the computer, other programmable apparatus, or other device implement the functions/acts specified in the flowchart and/or block diagram block or blocks.

The flowchart and block diagrams in the Figures illustrate the architecture, functionality, and operation of possible implementations of systems, methods, and computer program products according to various embodiments of the present invention. In this regard, each block in the flowchart or block diagrams may represent a module, segment, or portion of instructions, which includes one or more executable instructions for implementing the specified logical function(s). In some alternative implementations, the functions noted in the block may occur out of the order noted in the figures. For example, two blocks shown in succession may, in fact, be executed substantially concurrently, or the blocks may sometimes be executed in the reverse order, depending upon the functionality involved. It will also be noted that each block of the block diagrams and/or flowchart illustration, and combinations of blocks in the block diagrams and/or flowchart illustration, can be implemented by special purpose hardware-based systems that perform the specified functions or acts or carry out combinations of special purpose hardware and computer instructions.

Moreover, a system according to various embodiments may include a processor and logic integrated with and/or executable by the processor, the logic being configured to perform one or more of the process steps recited herein. By integrated with, what is meant is that the processor has logic embedded therewith as hardware logic, such as an application specific integrated circuit (ASIC), a FPGA, etc. By executable by the processor, what is meant is that the logic is hardware logic; software logic such as firmware, part of an operating system, part of an application program; etc., or some combination of hardware and software logic that is accessible by the processor and configured to cause the processor to perform some functionality upon execution by the processor. Software logic may be stored on local and/or remote memory of any memory type, as known in the art. Any processor known in the art may be used, such as a software processor module and/or a hardware processor such as an ASIC, a FPGA, a central processing unit (CPU), an integrated circuit (IC), a graphics processing unit (GPU), etc.

It will be clear that the various features of the foregoing systems and/or methodologies may be combined in any way, creating a plurality of combinations from the descriptions presented above.

It will be further appreciated that embodiments of the present invention may be provided in the form of a service deployed on behalf of a customer to offer service on demand.

While various embodiments have been described above, it should be understood that they have been presented by way of example only, and not limitation. Thus, the breadth and scope of a preferred embodiment should not be limited by any of the above-described exemplary embodiments, but should be defined only in accordance with the following claims and their equivalents. 

1. A computer-implemented method, comprising: identifying a textual document; determining a chemical reaction within the textual document; extracting a plurality of chemical components from the chemical reaction; determining characteristics of the plurality of chemical components; calculating one or more scores, utilizing the characteristics, where the one or more scores are calculated for the chemical reaction, one or more of the plurality of chemical components, or the chemical reaction and one or more of the plurality of chemical components; storing the chemical reaction as an object within a data store; and storing the one or more scores as annotation metadata in association with the object.
 2. The computer-implemented method of claim 1, wherein, for each of one or more of the plurality of chemical components, the one or more scores include a reactiveness score that is calculated by analyzing an aromaticity and aqueousness of the chemical component, in addition to one or more previous successful reactions involving the chemical component.
 3. The computer-implemented method of claim 1, wherein determining the chemical reaction within the textual document includes: parsing the textual document and identifying the plurality of chemical components, associated reaction terms, and relationships within the textual document; identifying one or more data corpora including known chemical information; and analyzing the one or more data corpora to determine matching chemical components, reaction terms, and relationships to determine a viability of the chemical reaction.
 4. The computer-implemented method of claim 1, wherein: the plurality of chemical components include a plurality of reactants within the chemical reaction, the characteristics of the plurality of reactants include an identification, from a database, of similar reactants to the plurality of reactants, and the one or more scores include a likelihood score that is determined based on a similarity between the chemical reaction and another chemical reaction involving the similar reactants, where the annotation metadata includes the similar reactants and the other chemical reaction.
 5. The computer-implemented method of claim 1, wherein the chemical reaction includes data identifying one or more from a group consisting of chemicals, compounds, molecules, reaction types, and a set of reaction tendencies.
 6. The computer-implemented method of claim 1, wherein the annotation metadata includes a visual reproduction of a plurality of molecules that includes relationships between the plurality of molecules.
 7. The computer-implemented method of claim 1, wherein the chemical reaction includes one or more molecules that are each translated into a textual string.
 8. The computer-implemented method of claim 1, further comprising determining, for one or more of the plurality of chemical components, additional annotation metadata including: a number and type of atoms of the chemical component, an aromaticity of the chemical component, and a reactivity of the chemical component; and storing the additional annotation metadata in association with the object.
 9. The computer-implemented method of claim 1, further comprising comparing the annotation metadata to additional annotation metadata of additional reactions in order to determine an interactivity between the chemical reaction and the additional reactions.
 10. The computer-implemented method of claim 1, further comprising determining, for the chemical reaction, additional annotation metadata including: a kinetic energy of the chemical reaction, and an activation energy of the chemical reaction; and storing the additional annotation metadata in association with the object.
 11. A computer program product for annotating a chemical reaction, the computer program product comprising a computer readable storage medium having program instructions embodied therewith, wherein the computer readable storage medium is not a transitory signal per se, the program instructions executable by a processor to cause the processor to perform a method comprising: identifying a textual document, utilizing the processor; determining, utilizing the processor, the chemical reaction within the textual document; extracting, utilizing the processor, a plurality of chemical components from the chemical reaction; determining characteristics of the plurality of chemical components, utilizing the processor; calculating, utilizing the processor, one or more scores utilizing the characteristics, where the one or more scores are calculated for the chemical reaction, one or more of the plurality of chemical components, or the chemical reaction and one or more of the plurality of chemical components; storing the chemical reaction as an object within a data store, utilizing the processor; and storing the one or more scores as annotation metadata in association with the object, utilizing the processor.
 12. The computer program product of claim 11, wherein, for one each of or more of the plurality of chemical components, the one or more scores include a reactiveness score that is calculated by analyzing an aromaticity and aqueousness of the chemical component, in addition to one or more previous successful reactions involving the chemical component.
 13. The computer program product of claim 11, wherein determining the chemical reaction within the textual document includes: parsing, utilizing the processor, the textual document and identifying the plurality of chemical components, associated reaction terms, and relationships within the textual document; identifying, utilizing the processor, one or more data corpora including known chemical information; and analyzing, utilizing the processor, the one or more data corpora to determine matching chemical components, reaction terms, and relationships to determine a viability of the chemical reaction.
 14. The computer program product of claim 11, wherein the plurality of chemical components include a plurality of reactants within the chemical reaction, the characteristics of the plurality of reactants include an identification, from a database, of similar reactants to the plurality of reactants, and the one or more scores include a likelihood score that is determined based on a similarity between the chemical reaction and another chemical reaction involving the similar reactants, where the annotation metadata includes the similar reactants and the other chemical reaction.
 15. The computer program product of claim 11, wherein the chemical reaction includes data identifying one or more from a group consisting of chemicals, compounds, molecules, reaction types, and a reaction tendency.
 16. The computer program product of claim 11, wherein the annotation metadata includes a visual reproduction of a plurality of molecules that includes relationships between the plurality of molecules.
 17. The computer program product of claim 11, wherein the chemical reaction includes one or more molecules that are each translated into one a textual string.
 18. The computer program product of claim 11, further comprising determining, for one or more of the plurality of chemical components, additional annotation metadata, utilizing the processor, the additional annotation metadata including: a number and type of atoms of the chemical component, an aromaticity of the chemical component, and a reactivity of the chemical component; and storing the additional annotation metadata in association with the object.
 19. The computer program product of claim 11, further comprising comparing, utilizing the processor, the annotation metadata to additional annotation metadata of additional reactions in order to determine an interactivity between the chemical reaction and the additional reactions.
 20. A system, comprising: a processor; and logic integrated with the processor, executable by the processor, or integrated with and executable by the processor, the logic being configured to cause the processor to: identify a textual document; determine a chemical reaction within the textual document; extract a plurality of chemical components from the chemical reaction; determine characteristics of the plurality of chemical components; calculate one or more scores, utilizing the characteristics, where the one or more scores are calculated for the chemical reaction, one or more of the plurality of chemical components, or the chemical reaction and one or more of the plurality of chemical components; store the chemical reaction as an object within a data store; and store the one or more scores as annotation metadata in association with the object. 